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2-(Methylthio)Acetonitrile
CAS: 35120-10-6 | C3H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35120-10-6
Molecular Formula:
C3H5NS
Molecular Weight:
87.147 g/mol
Names and Synonyms:
2-(Methylthio)Acetonitrile
Synonym
Acetonitrile, 2-(methylthio)-
Synonym
Acetonitrile, (methylthio)-
Synonym
2-(Methylthio)acetonitrile
Synonym
(Methylthio)acetonitrile
Synonym
Cyanomethyl methyl sulfide
Synonym
NSC 207831
Synonym
2-(Methylsulfanyl)acetonitrile
Synonym
2-Methylsulfanylacetonitrile
Synonym
Identifiers:
SMILES:
CSCC#N
InChI:
InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 87.15 g/mol | Legacy Database |
| cas-boiling-point | 74.5 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | N#CCSC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZRIGDBVSVFSVLL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Methylthio)acetonitrile None | Legacy Database |
| LogP | 0.87298 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.147 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.994999999999994 | RDKit |